德国科学院院士Walter Thiel教授做客第307期化苑讲坛

报告题目：Quantum Chemistry: Status and Perspectives

报 告 人 ：Prof. Walter Thiel

报告时间：2017年11月23日（周四）上午10:00

报告地点：化学楼二楼一号会议室  

邀 请 人 ：廖荣臻教授  

报告人简介：  

Prof. Walter Thiel received his PhD in 1973 from Universität Marburg, Germany. Then, he worked as a postdoc at University of Texas at Austin during 1973-1975. In 1975, he joined Universität Marburg as a research scientist, and moved to Universität Wuppertal as an associate professor in 1983. During 1992-1999, he was a full professor at Universität Zurich. He is a director at Max-Planck-Institut für Kohlenforschung since 1999, and an honorary professor at Universität Düsseldorf since 2001. He is a member of the German National Academy of Sciences, and the International Academy of Quantum Molecular Science. He won the Schrödinger Medal from the World Association of Theoretical Chemists in 2002.

报告简介：  

    Theoretical calculations and computer simulations continue to gain importance in chemistry. Due to the synergy between improved computational methods and increasing hardware performance, the computations become ever more accurate and can be applied to ever more complex systems so that chemical problems can nowadays often be solved by the interplay of experiment and theory. The lecture will present an overview over these developments and address the current status and the perspectives of quantum chemistry. Current applications include highly accurate ab initio calculations on the spectroscopy of small molecules, density functional studies of transition metal catalyzed reactions, semiempirical excited-state dynamics simulations, and QM/MM modeling of complex biomolecules. The lecture will cover all these types of applications using examples from our own research. The focus will be on simulations of chemical and enzymatic reactions to demonstrate how computational chemistry can contribute to a detailed understanding of reactivity and (bio)catalysis.